Ethyl 3,7,12-trioxo-5betacholan-24-oate

C26H38O5 — CID 104298

IUPACethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
InChIInChI=1S/C26H38O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-20,24H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1
InChIKeyJOLKBUSRBZYZEH-PYGYYAGESA-N
MW430.60 g/mol
LogP3.30
Rot. Bonds6

About Ethyl 3,7,12-trioxo-5betacholan-24-oate

Ethyl 3,7,12-trioxo-5betacholan-24-oate (PubChem CID 104298) has the molecular formula C26H38O5 and a molecular weight of 430.60 g/mol. Its IUPAC name is ethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound NameEthyl 3,7,12-trioxo-5betacholan-24-oate
PubChem CID104298
Molecular FormulaC26H38O5
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Nameethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
InChIInChI=1S/C26H38O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-20,24H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1
InChIKeyJOLKBUSRBZYZEH-PYGYYAGESA-N
XLogP3.30
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity787

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dehydrocholic Acid
CID 6674
Dromostanolone Propionate
CID 224004
Alfadolone Acetate
CID 24733
Dehydrocholate Sodium
CID 23675007
Dehydrolithocholic Acid
CID 5283906
12-Ketolithocholic acid
CID 3080612
Stanolone acetate
CID 11809740
5-Alpha-pregnane-3-beta-OL-hemisuccinate
CID 5289324
3beta-Acetoxy-5alpha-androstan-17-one
CID 908740
(5beta)-3,12-Dioxocholan-24-oic acid
CID 94248
Androsterone acetate
CID 101996
(3beta,5beta,9beta)-3-(Acetyloxy)cholan-24-Oic Acid
CID 7203539

Frequently Asked Questions

What is the IUPAC name of Ethyl 3,7,12-trioxo-5betacholan-24-oate?
The IUPAC name of Ethyl 3,7,12-trioxo-5betacholan-24-oate (CID 104298) is ethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for Ethyl 3,7,12-trioxo-5betacholan-24-oate?
The canonical SMILES for Ethyl 3,7,12-trioxo-5betacholan-24-oate is CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C.
What is the InChIKey of Ethyl 3,7,12-trioxo-5betacholan-24-oate?
The InChIKey is JOLKBUSRBZYZEH-PYGYYAGESA-N. The full InChI is InChI=1S/C26H38O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-20,24H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1.
What are the key properties of Ethyl 3,7,12-trioxo-5betacholan-24-oate?
Ethyl 3,7,12-trioxo-5betacholan-24-oate has a molecular weight of 430.60 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3,7,12-trioxo-5betacholan-24-oate is sourced from PubChem (CID 104298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).